Information card for entry 4034154

Structure parameters

• Formula: C51 H63 B Cl F2 N3 O3
• Calculated formula: C51 H63 B Cl F2 N3 O3
• SMILES: c1ccccc1c1ccccc1c1ccc(C2=CC(c3ccc(c4ccccc4c4ccccc4)[nH]3)=[O][B](O2)(F)F)[nH]1.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-].O
• Title of publication: Ion-Pairing Assemblies Comprising Anion Complexes of π-Extended Anion-Responsive Molecules.
• Authors of publication: Sugiura, Shinya; Matsuda, Wakana; Zhang, Wanying; Seki, Shu; Yasuda, Nobuhiro; Maeda, Hiromitsu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8886 - 8898
• a: 10.0677 ± 0.0018 Å
• b: 15.21 ± 0.003 Å
• c: 16.893 ± 0.003 Å
• α: 107.238 ± 0.007°
• β: 105.281 ± 0.007°
• γ: 103.689 ± 0.007°
• Cell volume: 2239.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.7022 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No